General Information of the Compound
| Compound ID |
CP0459854
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| Compound Name |
(3S,9S,12R)-3,6,6-trimethyl-9-[5-(pyridin-2-yldisulfanyl)pentyl]-1,4,7,10-tetrazatricyclo[10.8.0.014,19]icosa-14,16,18-triene-5,8,11-trione
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| Synonyms |
CHEMBL238587
Cyclo(-L-Am7(S2Py)-Aib-L-Ala-D-Tic-)
cyclo(-L-Am7(S2Py)-Aib-L-Ala-D-Tic-)
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| Structure |
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| Formula |
C29H39N5O3S2
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| Molecular Weight |
569.797
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| Canonical SMILES |
C[C@H]1CN2Cc3ccccc3C[C@@H]2C(=O)N[C@@H](CCCCCSSc2ccccn2)C(=O)NC(C)(C)C(=O)N1
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| InChI |
InChI=1S/C29H39N5O3S2/c1-20-18-34-19-22-12-7-6-11-21(22)17-24(34)27(36)32-23(26(35)33-29(2,3)28(37)31-20)13-5-4-10-16-38-39-25-14-8-9-15-30-25/h6-9,11-12,14-15,20,23-24H,4-5,10,13,16-19H2,1-3H3,(H,31,37)(H,32,36)(H,33,35)/t20-,23-,24+/m0/s1
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| InChIKey |
ALYDIERJMKHYLO-NKKJXINNSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00991, Histone deacetylase 1
Protein ID: PT00994, Histone deacetylase 4
Protein ID: PT03064, Histone deacetylase 6
Clinical Information about the Compound